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均衡和不均衡方法的比较,用于相对约束的自由能量预测

Shunzhou Wan1, Agastya P Bhati1, Peter V Coveney1,2,3

  • 1Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U.K.

Journal of chemical theory and computation
|October 20, 2023
PubMed
概括

计算相对约束自由能量的非平衡方法可以在准确性和精度上与平衡方法相匹配,但只有在使用组合方法时. 使用这些计算技术,精心实施对于可靠的药物优化至关重要.

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The free energy change for a reaction that occurs under the standard conditions of 1 bar pressure and at 298 K is called the standard free energy change. Since free energy is a state function, its value depends only on the conditions of the initial and final states of the system. A convenient and common approach to the calculation of free energy changes for physical and chemical reactions is by use of widely available compilations of standard state thermodynamic data. One method involves the...
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The free energy change for a process may be viewed as a measure of its driving force. A negative value for ΔG represents a driving force for the process in the forward direction, while a positive value represents a driving force for the process in the reverse direction. When ΔGrxn is zero, the forward and reverse driving forces are equal, and the process occurs in both directions at the same rate (the system is at equilibrium).
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Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
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Consider the oxidation of sulfur dioxide:
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